1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea

C14H22N2O2S — CID 53299113

IUPAC1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1scc(CCNC(=O)NCC2CCCO2)c1C
InChIInChI=1S/C14H22N2O2S/c1-10-11(2)19-9-12(10)5-6-15-14(17)16-8-13-4-3-7-18-13/h9,13H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyPGLLQNULBWOGRW-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.39
Rot. Bonds5

About 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea

1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea (PubChem CID 53299113) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea.

Molecular Properties

Compound Name1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
PubChem CID53299113
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea
SMILESCc1scc(CCNC(=O)NCC2CCCO2)c1C
InChIInChI=1S/C14H22N2O2S/c1-10-11(2)19-9-12(10)5-6-15-14(17)16-8-13-4-3-7-18-13/h9,13H,3-8H2,1-2H3,(H2,15,16,17)
InChIKeyPGLLQNULBWOGRW-UHFFFAOYSA-N
XLogP2.39
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The IUPAC name of 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea (CID 53299113) is 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea.
What is the SMILES notation for 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The canonical SMILES for 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea is Cc1scc(CCNC(=O)NCC2CCCO2)c1C.
What is the InChIKey of 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea?
The InChIKey is PGLLQNULBWOGRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-10-11(2)19-9-12(10)5-6-15-14(17)16-8-13-4-3-7-18-13/h9,13H,3-8H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea?
1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea has a molecular weight of 282.41 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4,5-dimethylthiophen-3-yl)ethyl]-3-(oxolan-2-ylmethyl)urea is sourced from PubChem (CID 53299113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).